| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276558
Max Phase: Preclinical
Molecular Formula: C28H55N3O7S2
Molecular Weight: 609.90
Associated Items:
Representations
Canonical SMILES: CCCCCCCCS(=O)(=O)N(C)C[C@@]1(C)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@]3(C)CN(C)S(=O)(=O)CCCCCCCC
Standard InChI: InChI=1S/C28H55N3O7S2/c1-7-9-11-13-15-17-19-39(32,33)29(5)22-27(3)25-31-24(21-36-25)37-28(4,26(31)38-27)23-30(6)40(34,35)20-18-16-14-12-10-8-2/h24-26H,7-23H2,1-6H3/t24-,25-,26-,27-,28-/m1/s1
Standard InChI Key: BOXXRDBRDJBPJA-JQPIIJRMSA-N
Associated Targets(Human)
Orexin receptor 1 5435 Activities
Orexin receptor 2 5902 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 609.90 | Molecular Weight (Monoisotopic): 609.3481 | AlogP: 4.12 | #Rotatable Bonds: 20 |
| Polar Surface Area: 105.69 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.19 | Np Likeness Score: 0.09 |
References
| 1. Amezawa M, Yamamoto N, Nagumo Y, Kutsumura N, Ishikawa Y, Yanagisawa M, Nagase H, Saitoh T.. (2023) Design and synthesis of novel orexin 2 receptor agonists with a 1,3,5‑trioxazatriquinane skeleton., 82 [PMID:36690040] [10.1016/j.bmcl.2023.129151] |
Source
Source(1):